[(1R,3R,4R,4aS,8aS)-4-[2-[2-cyano-1-(2-hydroxyethyl)pyrrol-3-yl]ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
PubChem CID: 132489992
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| Compound Synonyms | CHEMBL4127976 |
|---|---|
| Topological Polar Surface Area | 95.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3R,4R,4aS,8aS)-4-[2-[2-cyano-1-(2-hydroxyethyl)pyrrol-3-yl]ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C25H38N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YBWADVAVWMNGEP-KPJFKLOUSA-N |
| Fcsp3 | 0.76 |
| Logs | -5.158 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.706 |
| Compound Name | [(1R,3R,4R,4aS,8aS)-4-[2-[2-cyano-1-(2-hydroxyethyl)pyrrol-3-yl]ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.283 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.674406638709678 |
| Inchi | InChI=1S/C25H38N2O4/c1-17-15-21(31-18(2)29)22-23(3,4)9-6-10-24(22,5)25(17,30)11-7-19-8-12-27(13-14-28)20(19)16-26/h8,12,17,21-22,28,30H,6-7,9-11,13-15H2,1-5H3/t17-,21-,22+,24+,25-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=C(N(C=C3)CCO)C#N)O)(CCCC2(C)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients